Structure of molecule 790

Molecule card · MolClass #790

LOPAC 00206

LOPAC 00206: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
Methoctramine tetrahydrochlorideCompound induced Neuronal Stem Cell Differentiation · compound_name
107759P.falciparum Sensitivity · compound_name
MolClass ID
790
InChIKey
RPMBYDYUVKEZJA-UHFFFAOYSA-N
Canonical SMILES
COc2ccccc2(CNCCCCCCNCCCCCCCCNCCCCCCNCc1ccccc1(OC))
Standard InChI
InChI=1S/C36H62N4O2/c1-41-35-23-13-11-21-33(35)31-39-29-19-9-7-17-27-37-25-15-5-3-4-6-16-26-38-28-18-8-10-20-30-40-32-34-22-12-14-24-36(34)42-2/h11-14,21-24,37-40H,3-10,15-20,25-32H2,1-2H3
Stored Murcko scaffold
c1ccc(cc1)CNCCCCCCNCCCCCCCCNCCCCCCNCc2ccccc2

Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.

Molecules with the same Murcko scaffold

Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
4
CDK 2.12 · 2026-08-19
Hydrogen bond donors
4
CDK 2.12 · 2026-08-19
Rotatable bonds
29
CDK 2.12 · 2026-08-19
Topological polar surface area
66.58 Ų
CDK 2.12 · 2026-08-19
Molecular weight
582.904 g/mol
CDK 2.12 · 2026-08-19
XLogP
7.35
CDK 2.12 · 2026-08-19

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Compound induced Neuronal Stem Cell Differentiation

    Dataset #1 · 820

  • P.falciparum Sensitivity

    Dataset #8 · 107759